MMsINC Database Search


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MMsINC code: MMs00754877

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N(Cc1cc2c(nc1O)c(ccc2)C)CCC

InChI:

InChI=1/C21H21ClN2O2/c1-3-10-24(21(26)16-8-5-9-18(22)12-16)13-17-11-15-7-4-6-14(2)19(15)23-20(17)25/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5813 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.15451	SlogP: 5.22102	Reactive groups: 0

Topological Properties
Globularity: 0.125585	Sterimol/B1: 2.13252	Sterimol/B2: 3.73259	Sterimol/B3: 4.61215
Sterimol/B4: 8.5865	Sterimol/L: 16.3101

Surface and Volume Properties
Accessible surface: 605.271	Positive charged surface: 330.401	Negative charged surface: 269.732	Volume: 351.75
Hydrophobic surface: 495.167	Hydrophilic surface: 110.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.